2-[4,6,8-Trihydroxy-2-methoxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-1-yl]acetaldehyde
PubChem CID: 163088729
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-1-yl]acetaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C21H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDZUEPRTVMKVKZ-UHFFFAOYSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -3.437 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.404 |
| Compound Name | 2-[4,6,8-Trihydroxy-2-methoxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-1-yl]acetaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.965880800000001 |
| Inchi | InChI=1S/C21H20O7/c1-10(2)4-5-11-13(23)8-16-18(19(11)25)20(26)17-12(6-7-22)15(27-3)9-14(24)21(17)28-16/h4,7-9,23-25H,5-6H2,1-3H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C=C3O)OC)CC=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients